Dear Lammps users

I am working on hcp crystal and not able to find correct simulation box size for a rotated unit cell. I am applying periodic boundary condition.

The rotation applied is: orient x -4 7 0 orient y 49 28 30 orient z 42 24 -91.

Lattice parameter is 3.185.

I don’t get the correct arrangements of atoms near the face of the simulation box, even after minimization of energy.

So, please suggest me how to calculate correct box size for particular rotation in hcp crystals.

Thanks and regards

Dipesh